tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate

C14H23NO3 — CID 98106498

IUPACtert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=CCCCC[C@H]1C=O
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12-9-7-5-4-6-8-11(12)10-16/h7,9-12H,4-6,8H2,1-3H3,(H,15,17)/t11-,12+/m0/s1
InChIKeyYSAIDHRQPYWOIY-NWDGAFQWSA-N
MW253.34 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate

tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate (PubChem CID 98106498) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate
PubChem CID98106498
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C=CCCCC[C@H]1C=O
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12-9-7-5-4-6-8-11(12)10-16/h7,9-12H,4-6,8H2,1-3H3,(H,15,17)/t11-,12+/m0/s1
InChIKeyYSAIDHRQPYWOIY-NWDGAFQWSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-3-ene-1-carboxylic acid
CID 95897971
tert-butyl N-[(1R,2E,8R)-8-aminocyclooct-2-en-1-yl]carbamate
CID 118459009
tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570
tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
CID 102571710
tert-butyl N-[(1R,3E)-2-aminocyclooct-3-en-1-yl]carbamate
CID 118458947
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-(8-formylcyclooct-4-en-1-yl)carbamate
CID 130003410
(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 90478152
ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 102420537
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate (CID 98106498) is tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C=CCCCC[C@H]1C=O.
What is the InChIKey of tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate?
The InChIKey is YSAIDHRQPYWOIY-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12-9-7-5-4-6-8-11(12)10-16/h7,9-12H,4-6,8H2,1-3H3,(H,15,17)/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate?
tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,8R)-8-formylcyclooct-2-en-1-yl]carbamate is sourced from PubChem (CID 98106498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).